Electronic structure of polymers and molecular crystals : [lectures presented at the 1974 NATO Advanced Study Institute on Electronic Structure of Polymers and Molecular Crystals, held at the Facultés universitaires de Namur, Belgium, September 1-14, 197

The NATO Advanced Study Institute on "Electronic Structure of Polymers and Molecular Crystals" was held at the Facultes Universi­ taires de Namur (F.U.N.) from September 1st till September 14th, 1974. We wish to express our appreciation to the NATO Scientific Affairs Division whose generous support made this Institute possible and to the Facultes Universitaires de Namur and the Societe Chimique de Belgique which provided fellowships and travel grants to a number of students. This volume contains the main lectures about the basic principles of the field and about different recent developments of the theory of the electronic structure of polymers and molecular crystals. The school started with the presentation of the basic SCF-LCAO theory of the electronic structure of periodic polymers and molecular crystals (contributions by Ladik, Andre & Delhalle) showing how a combination of quantum chemical and solid state physical methods can provide band structures for these systems. The numerical aspects of these calculations were also discussed. Lectures by Mahan have shown how optical properties of molecular crystals can be interpreted on the basis of the exciton theory. Little has reviewed the present status of the hypothesis about excitonic superconductivity and the different approaches to synthesize a superconductive polymer. McCubbin in his first series of lectures has given a very precise group theoretical treatment of the symmetry properties of polymers. Atkins' lectures have covered both the theoretical aspects of X-ray structure determination and its application to different polymers. Front Matter....Pages i-x Ab Initio and Semi-Empirical Band Structure Calculations on Polymers....Pages 1-21 Different LCAO Band Structure Calculation Methods for Periodic Polymers and Molecular Crystals....Pages 23-52 Numerical Problems in Calculating Electronic Structure of One-Dimensional Chains....Pages 53-78 Optical Properties of Molecular Crystals....Pages 79-157 Electronic and Structural Considerations in the Quest for Excitonic Polymeric Superconductors....Pages 159-169 Effect of Symmetry on the Band Structure of Polymers....Pages 171-198 X-Ray Structure Determination of Polymers....Pages 199-226 Experimental Charge Densities in Solids and their Significance for Theoretical Calculations....Pages 227-257 Structure and Bonding in Polymers as Revealed by Electron Spectroscopy for Chemical Applications (ESCA)....Pages 259-387 Electronic Correlation in Polymers and Molecular Crystals....Pages 389-404 Ab-Initio SCF-LCAO Hartree-Fock Calculations and the Determination of Correlation Corrections in Three-Dimensional Crystals....Pages 405-452 Electronic Structure Calculations on Crystals and Polymers....Pages 453-477 Non-Empirical Molecular Orbital Theory for Molecular Crystals....Pages 479-504 Interaction Between Polymer Constituents and the Structure of Biopolymers....Pages 505-545 Conformation of Constituents in Molecular Crystals....Pages 547-599 Applications of the SCF-X α Scattered-Wave Method to Molecular Crystals and Polymers....Pages 601-657 Electron States of Disordered Chains....Pages 659-661 Semiempirical Energy Band Structures of Periodic DNA and Protein Models....Pages 663-679 Protein Energy Converters....Pages 681-698 Back Matter....Pages 699-704